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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multimode two-dimensional vibronic spectroscopy. I. Orientational response and polarization-selectivity

Two-dimensional Electronic–Vibrational (2D EV) spectroscopy and two-dimensional Vibrational–Electronic (2D VE) spectroscopy are among the newest additions to the coherent multidimensional spectroscopy toolbox, and they are directly sensitive to vibronic couplings. In this first of two papers, the complete orientational response functions are developed for a model system consisting of two coupled anharmonic oscillators and two electronic states in order to simulate polarization-selective 2D EV and 2D VE spectra with arbitrary combinations of linearly polarized electric fields. Here, we propose analytical methods to isolate desired signals within complicated spectra and to extract the relative orientation between vibrational and vibronic dipole moments of the model system using combinations of polarization-selective 2D EV and 2D VE spectral features. Time-dependent peak amplitudes of coherence peaks are also discussed as means for isolating desired signals within the time-domain. This paper serves as a field guide for using polarization-selective 2D EV and 2D VE spectroscopies to map coupled vibronic coordinates on the molecular frame.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

The spin selectivity effect in chiral materials

We overview experiments performed on the chiral induced spin selectivity (CISS) effect using various materials and experimental configurations. Through this survey of different material systems that manifest the CISS effect, we identify several attributes that are common to all the systems. Among these are the ability to observe spin selectivity for two point contact configurations, when one of the electrodes is magnetic, and the correlation between the optical activity of the chiral systems and a material’s spin filtering properties. In addition, recent experiments show that spin selectivity does not require pure coherent charge transport and the electron spin polarization persists over hundreds of nanometers in an ordered medium. Finally, we point to several issues that still have to be explored regarding the CISS mechanism. Among them is the role of phonons and electron–electron interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Generation of selective single-mode guided waves by d 36 type piezoelectric wafer

In general, mixed modes and dispersion of guided wave occur at any excitation frequency, while single modes are needed for effective nondestructive evaluation of structures. In this work, we present an approach to generate a selective single-mode guided wave in plate-like structures by exploiting the unique directionality of the d 36 type piezoelectric wafer and the symmetry of fundamental guided wave modes. Specifically, we devise a unified fundamental shear horizontal (SH 0 ) wave/fundamental antisymmetric mode (A 0 ) wave directional transducer pair by attaching the d 36 type piezoelectric wafers back to back on the opposite sides of the plate to provide selective, directional single-mode guided waves for actuation and sensing. Originally, the d 36 -type piezoelectric wafer, poled and cut from the lead magnesium niobate-lead titanate crystal, produces a mixture of the in-plane SH 0 (symmetric) mode and out-of-plane A 0 (asymmetric) and S 0 (symmetric) modes. By applying the in-phase or out-of-phase applied electrical field to the coupled d 36 -type piezoelectric wafer pair, our devised approach generates selective single modes, SH 0 or A 0 , respectively, to propagate in the structure. We describe the theoretical development of our approach and conduct both numerical simulations and laboratory experiments for validations.

42 ENGINEERING↗
DOE OSTI2024

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity

The new LOGKPREDICT program integrates HostDesigner molecular design software with the machine learning (ML) program Chemprop. By supplying HostDesigner with predicted log K values, LOGKPREDICT enhances the computer-aided molecular design process by ranking ligands directly by metal–ligand binding strength. Harnessing reliable experimental data from a historic National Institute of Standards and Technology (NIST) database and data from the International Union of Pure and Applied Chemistry (IUPAC), we train message passing neural net algorithms. The multi-metal NIST-based ML model has a root mean square error (RMSE) of 0.629 ± 0.044 (R 2 of 0.960 ± 0.006), while two versions of lanthanide-only IUPAC-based ML models have, respectively, RMSE of 0.764 ± 0.073 (R 2 of 0.976 ± 0.005) and 0.757 ± 0.071 (R 2 of 0.959 ± 0.007). For relative log K predictions on an out-of-sample set of six ligands, demonstrating metal ion selectivity, the RMSE value reaches a commendably low 0.25. Here we showcase the use of LOGKPREDICT in identifying ligands with high selectivity for lanthanides in aqueous solutions, a finding supported by recent experimental evidence. We also predict new ligands yet to be verified experimentally. Therefore, our ML models implemented through LOGKPREDICT and interfaced with the ligand design software HostDesigner pave the way for designing new ligands with predetermined selectivity for competing metal ions in an aqueous solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Selective modulation of electronic transport in VO 2 induced by 10 keV helium ion irradiation

Vanadium dioxide (VO 2 ) manifests an abrupt metal–insulator transition (MIT) from monoclinic to rutile phases, with potential use for tunable electronic and optical properties and spiking neuromorphic devices. Understanding pathways to modulate electronic transport in VO 2 , as well as its response to irradiation (e.g., for space applications), is critical to better enable these applications. In this work, we investigate the selective modulation of electronic transport in VO 2 films subject to different 10 keV helium ion (He + ) fluences. Under these conditions, the resistivity in the individual monoclinic and rutile phases varied by 50%–200%, while the MIT transformation temperature remains constant within 4 °C independent of irradiation fluence. Importantly, different trends in the resistivity of the monoclinic and rutile phases were observed both as a function of total He fluence as well as in films grown on different substrates (amorphous SiO 2 /Si vs single crystal Al 2 O 3 ). Through a combination of measurements including majority carrier sign via Seebeck, low frequency noise, and TEM, our investigation supports the presence of different kinds of point defects (V in; O in), which may arise due to grain boundary defect interactions. Our work suggests the utility of He irradiation for the selective modulation of VO 2 transport properties for neuromorphic, in contrast to other established but non-selective methods, like doping.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Selective IR multiphoton dissociation of molecules in a pulsed gas-dynamically cooled molecular flow interacting with a solid surface as an alternative to low-energy methods of molecular laser isotope separation

We report the results of studies on the isotope-selective infrared multiphoton dissociation (IR MFD) of SF{sub 6} and CF{sub 3}I molecules in a pulsed, gas-dynamically cooled molecular flow interacting with a solid surface. The productivity of this method in the conditions of a specific experiment (by the example of SF{sub 6} molecules) is evaluated. A number of low-energy methods of molecular laser isotope separation based on the use of infrared lasers for selective excitation of molecules are analysed and their productivity is estimated. The methods are compared with those of selective dissociation of molecules in the flow interacting with a surface. The advantages of this method compared to the low-energy methods of molecular laser isotope separation and the IR MPD method in the unperturbed jets and flows are shown. It is concluded that this method could be a promising alternative to the low-energy methods of molecular laser isotope separation. (laser separation of isotopes)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Effect of amplified spontaneous emission on selectivity of laser photoionisation of the {sup 177}Lu radioisotope

A significant deselecting effect of amplified spontaneous emission has been observed in the experiments on selective laser photoionisation of the {sup 177}Lu radioisotope according to the scheme 5d6s{sup 2} {sup 2}D{sub 3/2} → 5d6s6p {sup 4}F{sup o}{sub 5/2} (18505 cm{sup -1}) → 5d6s7s {sup 4}D{sub 3/2}(37194 cm{sup -1}) → autoionisation state (53375 cm{sup -1}). The effect is conditioned by involvement of non-target isotopes from the lower metastable level 5d6s{sup 2} {sup 2}D{sub 5/2}(1994 cm{sup -1}) into the ionisation process. Spectral filtering of spontaneous emission has allowed us to significantly increase the selectivity of the photoionisation process of the radioisotope and to attain a selectivity value of 10{sup 5} when using saturating light intensities. (laser photoionisation)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Laser photoionisation selectivity of {sup 177}Lu radionuclide for medical applications

We consider the selectivity obtained by laser photoionisation of the {sup 177}Lu radioisotope according to the three-stage scheme from the viewpoint of the task of isolating the radionuclide for medical use. The selectivity attained through various photoionisation channels and the impact of multiphoton processes and the laser radiation spectrum on the photoionisation selectivity are investigated. (paper)

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Strong mutual increase in the efficiency of isotope-selective laser IR dissociation of molecules under nonequilibrium thermodynamic conditions of the compression shock under irradiation in a bimolecular mixture

We have revealed a strong (by a factor of 2 to 5) mutual increase in the yield of IR molecular dissociation (by the example of CF{sub 2}HCl and CF{sub 3}Br) and a significant (by a factor of 1.5 to 3) lowering of dissociation thresholds in the nonequilibrium thermodynamic conditions of compression shock in the irradiation of the molecules by resonance IR laser radiation in the bimolecular mixture in comparison with their individual irradiation. This opens up the possibility to perform efficient isotope-selective IR dissociation of molecules at lower excitation energy densities (Φ ⩽ 1.5 – 2.0 J cm{sup −2}) and thereby to improve the dissociation selectivity. This was demonstrated by the example of chlorine- and bromine-isotope selective dissociation of the specified molecules, which are characterised by quite small (less than 0.25 cm{sup −1}) isotope shifts in the IR vibrational absorption spectra excited by laser radiation. The enrichment coefficients K {sub enr}({sup 35}Cl / {sup 37}Cl) = 0.90 ± 0.05 in the residual CF{sub 2}HCl gas and K {sub enr}({sup 79}Br / {sup 81}Br) in the resultant Br{sub 2} product are obtained when the CF{sub 2}HCl : CF{sub 3}Br = 1 : 1 molecular mixture and CF{sub 3}Br molecules, respectively, are irradiated by the 9R(30) CO{sub 2} laser line (frequency, 1084.635 cm{sup −1}) at an energy density Φ ≈ 1.3 J cm{sup −2}. (laser isotope separation)

36 MATERIALS SCIENCE↗
DOE OSTI2017

Structural basis of subunit selectivity for competitive NMDA receptor antagonists with preference for GluN2A over GluN2B subunits

NMDA-type glutamate receptors are ligand-gated ion channels that contribute to excitatory neurotransmission in the central nervous system (CNS). Most NMDA receptors comprise two glycine-binding GluN1 and two glutamate-binding GluN2 subunits (GluN2A–D). We describe highly potent (S)-5-[(R)-2-amino-2-carboxyethyl]-4,5-dihydro-1H-pyrazole-3-carboxylic acid (ACEPC) competitive GluN2 antagonists, of which ST3 has a binding affinity of 52 nM at GluN1/2A and 782 nM at GluN1/2B receptors. This 15-fold preference of ST3 for GluN1/2A over GluN1/2B is improved compared with NVP-AAM077, a widely used GluN2A-selective antagonist, which we show has 11-fold preference for GluN1/2A over GluN1/2B. Crystal structures of the GluN1/2A agonist binding domain (ABD) heterodimer with bound ACEPC antagonists reveal a binding mode in which the ligands occupy a cavity that extends toward the subunit interface between GluN1 and GluN2A ABDs. Mutational analyses show that the GluN2A preference of ST3 is primarily mediated by four nonconserved residues that are not directly contacting the ligand, but positioned within 12 Å of the glutamate binding site. Two of these residues influence the cavity occupied by ST3 in a manner that results in favorable binding to GluN2A, but occludes binding to GluN2B. Thus, we reveal opportunities for the design of subunit-selective competitive NMDA receptor antagonists by identifying a cavity for ligand binding in which variations exist between GluN2A and GluN2B subunits. In conclusion, this structural insight suggests that subunit selectivity of glutamate-site antagonists can be mediated by mechanisms in addition to direct contributions of contact residues to binding affinity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Iterative optimization yields Mcl-1–targeting stapled peptides with selective cytotoxicity to Mcl-1–dependent cancer cells

Bcl-2 family proteins regulate apoptosis, and aberrant interactions of overexpressed antiapoptotic family members such as Mcl-1 promote cell transformation, cancer survival, and resistance to chemotherapy. Discovering potent and selective Mcl-1 inhibitors that can relieve apoptotic blockades is thus a high priority for cancer research. An attractive strategy for disabling Mcl-1 involves using designer peptides to competitively engage its binding groove, mimicking the structural mechanism of action of native sensitizer BH3-only proteins. We transformed Mcl-1–binding peptides into α-helical, cell-penetrating constructs that are selectively cytotoxic to Mcl-1–dependent cancer cells. Critical to the design of effective inhibitors was our introduction of an all-hydrocarbon cross-link or “staple” that stabilizes α-helical structure, increases target binding affinity, and independently confers binding specificity for Mcl-1 over related Bcl-2 family paralogs. Two crystal structures of complexes at 1.4 Å and 1.9 Å resolution demonstrate how the hydrophobic staple induces an unanticipated structural rearrangement in Mcl-1 upon binding. Systematic sampling of staple location and iterative optimization of peptide sequence in accordance with established design principles provided peptides that target intracellular Mcl-1. Here, this work provides proof of concept for the development of potent, selective, and cell-permeable stapled peptides for therapeutic targeting of Mcl-1 in cancer, applying a design and validation workflow applicable to a host of challenging biomedical targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Interaction-based ion selectivity exhibited by self-assembled, cross-linked zwitterionic copolymer membranes

Significance The separation of ions is challenging yet crucial for providing access to safe water resources as well as recovering valuable ions from water and wastewater. Yet, membranes rarely exhibit selectivity between ions of similar charge and size. We demonstrate that membranes, prepared by a fully scalable method that uses self-assembling zwitterionic copolymers, exhibit exceptional selectivity between salt anions of similar size and charge. We show that this unusual capability is derived from selective zwitterion–ion interactions occurring within the nanochannels, similarly to biological ion channels. We further demonstrate these membranes exhibit Cl − /F − permselectivity more than twice the values reported in previous studies, with applications in treating groundwater streams to prevent fluorosis and in wastewater treatment.

Lounder, Samuel J.↗
DOE OSTI2024

An essential and highly selective protein import pathway encoded by nucleus-forming phage

Targeting proteins to specific subcellular destinations is essential in prokaryotes, eukaryotes, and the viruses that infect them. Chimalliviridae phages encapsulate their genomes in a nucleus-like replication compartment composed of the protein chimallin (ChmA) that excludes ribosomes and decouples transcription from translation. These phages selectively partition proteins between the phage nucleus and the bacterial cytoplasm. Currently, the genes and signals that govern selective protein import into the phage nucleus are unknown. Here, we identify two components of this protein import pathway: a species-specific surface-exposed region of a phage intranuclear protein required for nuclear entry and a conserved protein, PicA (Protein importer of chimalliviruses A), that facilitates cargo protein trafficking across the phage nuclear shell. We also identify a defective cargo protein that is targeted to PicA on the nuclear periphery but fails to enter the nucleus, providing insight into the mechanism of nuclear protein trafficking. Using CRISPRi-ART protein expression knockdown of PicA, we show that PicA is essential early in the chimallivirus replication cycle. Together, our results allow us to propose a multistep model for the Protein Import Chimallivirus pathway, where proteins are targeted to PicA by amino acids on their surface and then licensed by PicA for nuclear entry. The divergence in the selectivity of this pathway between closely related chimalliviruses implicates its role as a key player in the evolutionary arms race between competing phages and their hosts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Water content modulation enables selective ion transport in 2D MXene membranes

Separation membranes are critical for a range of processes, including but not limited to water desalination, chemical and fuel production, and recycling and recovery applications. Fundamentally, there are intrinsic trade-offs between permeability and selectivity. Local water organization and content can impact membrane structure (short- and long-range) in laminar transition metal carbide (MXene) membranes and impact selective ion permeation. Intercalation of chaotropic cesium (Cs + ) ions within the layers reduces the water content in the membrane and at the surface which cannot be found in the intercalation of other ions. Additionally, 3D imaging using focused ion beam scanning electron microscopy showed fewer defects in the Cs-MXene membrane, due to reduced local water content, leading to more efficient ion sieving. X-ray diffraction and density functional theory calculations on the nanochannel structure demonstrated that the chaotropic ion results in the smallest nanochannel size and induces a stronger resistance to water-induced nanochannel swelling. With a narrower nanochannel, the Cs-MXene membrane limits ion transport pathways, resulting in more selective transport of lithium over other metal cations, as evidenced in both experiment and molecular dynamics simulations. In conclusion, our findings highlight the potential for controlling the structural organization of 2D MXene membranes to enable on-demand transport of ions for diverse applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Selecting an Informative/Discriminating Multivariate Response for Inverse Prediction

nverse prediction is important in a wide variety of scientific and engineering contexts. One might use inverse prediction to predict fundamental properties/characteristics of an object using measurements obtained from it. This can be accomplished by “inverting” parameterized forward models that relate the measurements (responses) to the properties/characteristics of interest. Sometimes forward models are science based; but often, forward models are empirically based, using the results of experimentation. For empirically-based forward models, it is important that the experiments provide a sound basis to develop accurate forward models in terms of the properties/characteristics (factors). While nature dictates the causal relationship between factors and responses, experimenters can influence control of the type, accuracy, and precision of forward models that can be constructed via selection of factors, factor levels, and the set of trials that are performed. Whether the forward models are based on science, experiments or both, researchers can influence the ability to perform inverse prediction by selecting informative response variables. By using an errors-in-variables framework for inverse prediction, this paper shows via simple analysis and examples how the capability of a multivariate response (with respect to being informative and discriminating) can vary depending on how well the various responses complement one another over the range of the factor-space of interest. Insights derived from this analysis could be useful for selecting a set of response variables among candidates in cases where the number of response variables that can be acquired is limited by difficulty, expense, and/or availability of material.

42 ENGINEERING↗
DOE OSTI2017

Extraction Selectivity of a Quaternary Alkylammonium Salt for Trivalent Actinides over Trivalent Lanthanides: Does Extractant Aggregation Play a Role?

In this paper, the extraction behavior of a quaternary alkylammonium salt extractant was investigated for its selectivity for trivalent actinides over trivalent lanthanides in nitrate and thiocyanate media. The selectivity was evaluated by solvent extraction experiments through radiochemical analysis of 241 Am and 152/154 Eu. Solvent extraction distribution and slope-analysis experiments were performed with americium(III) and europium(III) with respect to the ligand (nitrate and thiocyanate), extractant, and metal (europium only) concentrations. Further evaluation of the equilibrium expression that governs the extraction process indicated the appropriate use of the saturation method for estimation of the aggregation state of quaternary ammonium extractants in the organic phase. From the saturation method, we observed an average aggregation number of 5.4 ± 0.8 and 8.5 ± 0.9 monomers/aggregate for nitrate and thiocyanate, respectively. Through a side-by-side comparison of the nitrate and thiocyanate forms, we discuss the potential role of the aggregation in the increased selectivity for trivalent actinides over trivalent lanthanides in thiocyanate media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Rapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channel

C-type inactivation is a time-dependent process observed in many K+ channels whereby prolonged activation by an external stimulus leads to a reduction in ionic conduction. While C-type inactivation is thought to be a result of a constriction of the selectivity filter, the local dynamics of the process remain elusive. Here, we use molecular dynamics (MD) simulations of the KcsA channel to elucidate the nature of kinetically delayed activation/inactivation gating coupling. Microsecond-scale MD simulations based on the truncated form of the KcsA channel (C-terminal domain deleted) provide a first glimpse of the onset of C-type inactivation. We observe over multiple trajectories that the selectivity filter consistently undergoes a spontaneous and rapid (within 1–2 µs) transition to a constricted conformation when the intracellular activation gate is fully open, but remains in the conductive conformation when the activation gate is closed or partially open. Multidimensional umbrella sampling potential of mean force calculations and nonequilibrium voltage-driven simulations further confirm these observations. Electrophysiological measurements show that the truncated form of the KcsA channel inactivates faster and greater than full-length KcsA, which is consistent with truncated KcsA opening to a greater degree because of the absence of the C-terminal domain restraint. Together, these results imply that the observed kinetics underlying activation/inactivation gating reflect a rapid conductive-to-constricted transition of the selectivity filter that is allosterically controlled by the slow opening of the intracellular gate.

Li, Jing↗
DOE OSTI2015

Spectroscopic assessment of Wise-based young stellar object selection near λ and σ Orionis

We have conducted a sensitive search down to the hydrogen burning limit for unextincted stars over ~200 square degrees around Lambda Orionis and 20 square degrees around Sigma Orionis using the methodology of Koenig and Leisawitz. From WISE and 2MASS data we identify 544 and 418 candidate young stellar objects (YSOs) in the vicinity of λ and σ respectively. Based on our followup spectroscopy for some candidates and the existing literature for others, we found that ~80% of the K14-selected candidates are probable or likely members of the Orion star-forming region. The yield from the photometric selection criteria shows that WISE sources with K{sub S}-w3>1.5 mag and K{sub S} between 10 and 12 mag are most likely to show spectroscopic signs of youth, while WISE sources with K{sub S}-w3 > 4 mag and K{sub S}>12 were often active galactic nuclei when followed up spectroscopically. The population of candidate YSOs traces known areas of active star formation, with a few new “hot spots” of activity near Lynds 1588 and 1589 and a more dispersed population of YSOs in the northern half of the H ii region bubble around σ and ϵ Ori. A minimal spanning tree analysis of the two regions to identify stellar groupings finds that roughly two-thirds of the YSO candidates in each region belong to groups of 5 or more members. The population of stars selected by WISE outside the MST groupings also contains spectroscopically verified YSOs, with a local stellar density as low as 0.5 stars per square degree.

79 ASTRONOMY AND ASTROPHYSICS↗